Quantum chemical topology study on the electronic structure of cis- and trans-FONO

摘要

The electronic structure of cis- and trans-FONO has been studied using topological analysis of the electron localization function at the B3LYP/aug-cc-pVTZ computational level. In cis-FONO with "normal" FO bond length (1.428-1.441 ?), a protocovalent FO bonding has been found. The central NO bond is "drained off" with the electron density (0.40e and 0.42e) and the terminal NO bond resembles an electron-rich single bond (2.13e-2.14e). The FONO form with a long FO bond (1.719 and 1.696 ?) has a diradical character and consists of F and NO_2 subunits without clear indications of the covalent bond in the FO region.